ACCESSION: MSBNK-UFZ-UA008101
RECORD_TITLE: Metoprolol; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+
DATE: 2017.08.17
AUTHORS: Muz M, Kutsarova S, Krauss M, Schulze T, Brack W, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Muz M, Kutsarova S, Krauss M, Schulze T, Brack W (2017) Environ. Sci. Technol. 51:1830-1839, DOI:10.1021/acs.est.6b05468. Mutagenicity in surface waters - synergistic effects of carboline alkaloids and aromatic amines
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 81

CH$NAME: Metoprolol
CH$NAME: 1-[4-(2-Methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₅NO₃
CH$EXACT_MASS: 267.1834
CH$SMILES: CC(C)NCC(COc1ccc(cc1)CCOC)O
CH$IUPAC: InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3
CH$LINK: CAS 37350-58-6
CH$LINK: CHEBI 6904
CH$LINK: KEGG D02358
CH$LINK: PUBCHEM CID:4171
CH$LINK: INCHIKEY IUBSYMUCCVWXPE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4027
CH$LINK: COMPTOX DTXSID2023309

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME Accucore PhenylHexyl 2.6um, 3x150mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 3.2 min, 5/95 at 21 min, 5/95 at 41 min, 90/10 at 50 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.215 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 268.1901
MS$FOCUSED_ION: PRECURSOR_M/Z 268.1907
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.5.0

PK$SPLASH: splash10-014i-0970000000-4f739e8bcc52ce610e31
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  98.0965 C6H12N+ 1 98.0964 0.42
  116.107 C6H14NO+ 1 116.107 0.2
  121.0648 C8H9O+ 1 121.0648 0.02
  131.0857 C10H11+ 1 131.0855 0.95
  133.0648 C9H9O+ 1 133.0648 0
  159.0804 C11H11O+ 1 159.0804 -0.1
  161.0961 C11H13O+ 1 161.0961 -0.21
  163.1118 C11H15O+ 1 163.1117 0.23
  165.091 C10H13O2+ 1 165.091 0.15
  176.107 C11H14NO+ 1 176.107 0.29
  177.091 C11H13O2+ 1 177.091 0.24
  191.1067 C12H15O2+ 1 191.1067 0.36
  194.1176 C11H16NO2+ 1 194.1176 0
  218.154 C14H20NO+ 1 218.1539 0.29
  226.1438 C12H20NO3+ 1 226.1438 0.24
  250.1802 C15H24NO2+ 1 250.1802 0.19
  268.1907 C15H26NO3+ 1 268.1907 -0.17
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  98.0965 115813.2 72
  116.107 700791.6 441
  121.0648 145564.8 91
  131.0857 24062.9 15
  133.0648 83593.1 52
  159.0804 326336 205
  161.0961 71675 45
  163.1118 27107.9 17
  165.091 33318.2 20
  176.107 156730.3 98
  177.091 73158.2 46
  191.1067 863640.4 543
  194.1176 130196.9 81
  218.154 403444.3 253
  226.1438 243769.4 153
  250.1802 107594.5 67
  268.1907 1586945.2 999
//